N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide

C30H34ClN5O3 — CID 70890435

IUPACN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide
SMILESCN(CC1(c2ccccc2Cl)CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(C4C=CC=CC4)nc3n2)CCCCC1
InChIInChI=1S/C30H34ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10,12-13,18,21H,3,8-9,11,14-17,19-20H2,1H3,(H,32,33,34)
InChIKeyVVGBUVPUIGBSMX-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.08
Rot. Bonds8

About N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide

N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide (PubChem CID 70890435) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide
PubChem CID70890435
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide
SMILESCN(CC1(c2ccccc2Cl)CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(C4C=CC=CC4)nc3n2)CCCCC1
InChIInChI=1S/C30H34ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10,12-13,18,21H,3,8-9,11,14-17,19-20H2,1H3,(H,32,33,34)
InChIKeyVVGBUVPUIGBSMX-UHFFFAOYSA-N
XLogP5.08
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide with MolForge

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CID 70890344

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide (CID 70890435) is N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide is CN(CC1(c2ccccc2Cl)CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(C4C=CC=CC4)nc3n2)CCCCC1.
What is the InChIKey of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide?
The InChIKey is VVGBUVPUIGBSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10,12-13,18,21H,3,8-9,11,14-17,19-20H2,1H3,(H,32,33,34).
What are the key properties of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide?
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 70890435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).